(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C20H18F2N6O5S2 — CID 88681681

About (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 88681681) has the molecular formula C20H18F2N6O5S2 and a molecular weight of 524.53 g/mol. Its IUPAC name is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 88681681
• Molecular Formula: C20H18F2N6O5S2
• Molecular Weight: 524.53 g/mol
• Exact Mass: 524.07
• IUPAC Name: (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cc1cccc[n+]1CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N/OC(F)F)c3csc(N)n3)[C@H]2SC1
• InChI: InChI=1S/C20H18F2N6O5S2/c1-9-4-2-3-5-27(9)6-10-7-34-17-13(16(30)28(17)14(10)18(31)32)25-15(29)12(26-33-19(21)22)11-8-35-20(23)24-11/h2-5,8,13,17,19H,6-7H2,1H3,(H3-,23,24,25,29,31,32)/b26-12+/t13?,17-/m1/s1
• InChIKey: BDASLLAMIQLJJT-GDRVSHNJSA-N
• XLogP: -0.63
• TPSA: 153.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.53
LogP ≤ 5	-0.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 88681681) is (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cc1cccc[n+]1CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)/C(=N/OC(F)F)c3csc(N)n3)[C@H]2SC1.

What is the InChIKey of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is BDASLLAMIQLJJT-GDRVSHNJSA-N. The full InChI is InChI=1S/C20H18F2N6O5S2/c1-9-4-2-3-5-27(9)6-10-7-34-17-13(16(30)28(17)14(10)18(31)32)25-15(29)12(26-33-19(21)22)11-8-35-20(23)24-11/h2-5,8,13,17,19H,6-7H2,1H3,(H3-,23,24,25,29,31,32)/b26-12+/t13?,17-/m1/s1.

What are the key properties of (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 524.53 g/mol, XLogP of -0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(difluoromethoxyimino)acetyl]amino]-3-[(2-methylpyridin-1-ium-1-yl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 88681681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).